Cities are complex systems that develop under complicated interactions among their human and environmental components. Urbanization generates substantial outcomes and opportunities while raising challenges including congestion, air pollution, inequality, etc., calling for efficient and reasonable solutions to sustainable developments. Fortunately, booming technologies generate large-scale data of complex cities, providing a chance to propose data-driven solutions for sustainable urban developments. This paper provides a comprehensive overview of data-driven urban sustainability practice. In this review article, we conceptualize MetaCity, a general framework for optimizing resource usage and allocation problems in complex cities with data-driven approaches. Under this framework, we decompose specific urban sustainable goals, e.g., efficiency and resilience, review practical urban problems under these goals, and explore the probability of using data-driven technologies as potential solutions to the challenge of complexity. On the basis of extensive urban data, we integrate urban problem discovery, operation of urban systems simulation, and complex decision-making problem solving into an entire cohesive framework to achieve sustainable development goals by optimizing resource allocation problems in complex cities.